[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C37H40O6SSi — CID 58679015

About [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 58679015) has the molecular formula C37H40O6SSi and a molecular weight of 640.87 g/mol. Its IUPAC name is [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 58679015
• Molecular Formula: C37H40O6SSi
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.23
• IUPAC Name: [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H40O6SSi/c1-37(2,3)45(28-21-13-7-14-22-28,29-23-15-8-16-24-29)43-32-31-30(25-39-35(42-31)27-19-11-6-12-20-27)40-36(44-4)33(32)41-34(38)26-17-9-5-10-18-26/h5-24,30-33,35-36H,25H2,1-4H3/t30?,31-,32-,33?,35?,36-/m0/s1
• InChIKey: IDWOXUAGCYZJMX-FOADNVHDSA-N
• XLogP: 6.36
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 58679015) is [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is IDWOXUAGCYZJMX-FOADNVHDSA-N. The full InChI is InChI=1S/C37H40O6SSi/c1-37(2,3)45(28-21-13-7-14-22-28,29-23-15-8-16-24-29)43-32-31-30(25-39-35(42-31)27-19-11-6-12-20-27)40-36(44-4)33(32)41-34(38)26-17-9-5-10-18-26/h5-24,30-33,35-36H,25H2,1-4H3/t30?,31-,32-,33?,35?,36-/m0/s1.

What are the key properties of [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 640.87 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 58679015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).